N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

C28H41N3O4S — CID 132729702

IUPACN-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-8-17-29-28(33)24(5)30(20-25-14-11-21(2)12-15-25)27(32)10-9-18-31(36(6,34)35)26-16-13-22(3)23(4)19-26/h11-16,19,24H,7-10,17-18,20H2,1-6H3,(H,29,33)
InChIKeyUHKCGABNTYXOGO-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.49
Rot. Bonds13

About N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132729702) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID132729702
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-8-17-29-28(33)24(5)30(20-25-14-11-21(2)12-15-25)27(32)10-9-18-31(36(6,34)35)26-16-13-22(3)23(4)19-26/h11-16,19,24H,7-10,17-18,20H2,1-6H3,(H,29,33)
InChIKeyUHKCGABNTYXOGO-UHFFFAOYSA-N
XLogP4.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100576717
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100577934
2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682360
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133151398
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132680488
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125070669
N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100583348
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132943722
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125071040
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132733999
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132727818

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 132729702) is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is CCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is UHKCGABNTYXOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-7-8-17-29-28(33)24(5)30(20-25-14-11-21(2)12-15-25)27(32)10-9-18-31(36(6,34)35)26-16-13-22(3)23(4)19-26/h11-16,19,24H,7-10,17-18,20H2,1-6H3,(H,29,33).
What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 515.72 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132729702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).